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Atomistic explanation of brittle failure of thermoelectric skutterudite CoSb_3

Li, Guodong and An, Qi and Goddard, William A., III and Hanus, Riley and Zhai, Pengcheng and Zhang, Qingjie and Snyder, G. Jeffrey (2016) Atomistic explanation of brittle failure of thermoelectric skutterudite CoSb_3. Acta Materialia, 103 . pp. 775-780. ISSN 1359-6454. doi:10.1016/j.actamat.2015.11.021. https://resolver.caltech.edu/CaltechAUTHORS:20160128-143503212

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Abstract

CoSb_3 based skutterudite thermoelectric material has superior thermoelectric properties, but the low fracture toughness prevents its widespread commercial application. To determine the origin of its brittle failure, we examined the response of shear deformation in CoSb3 along the most plausible slip system (010)/<100>, using large-scale molecular dynamics simulations. We find that the brittle failure of CoSb_3 arises from the formation of shear bands due to the destruction of Sb4-rings and the slippage of Co-octahedraes. This leads to the breakage of Co-octahedraes and cavitation, resulting in the crack opening and mechanical failure.


Item Type:Article
Related URLs:
URLURL TypeDescription
http://dx.doi.org/10.1016/j.actamat.2015.11.021DOIArticle
http://www.sciencedirect.com/science/article/pii/S1359645415300720PublisherArticle
ORCID:
AuthorORCID
Li, Guodong0000-0002-4761-6991
An, Qi0000-0003-4838-6232
Goddard, William A., III0000-0003-0097-5716
Zhai, Pengcheng0000-0002-5737-5220
Snyder, G. Jeffrey0000-0003-1414-8682
Alternate Title:Atomistic explanation of brittle failure of thermoelectric skutterudite CoSb3
Additional Information:© 2015 Acta Materialia Inc. Published by Elsevier Ltd. Received 7 October 2015; Accepted 8 November 2015; Available online 22 November 2015. This work is partially supported by National Basic Research Program of China (973-program) under Project no. 2013CB632505, the 111 Project of China under Project no. B07040, Materials Project by Department of Energy Basic Energy Sciences Program under Grant No. EDCBEE, DOE Contract DE-AC02-05CH11231, National Natural Science Foundation of China (No. 11302156), and China Postdoctoral Science Foundation (408-32200031). Q. A. and W. A. G. were supported by the Defense Advanced Research Projects Agency (W31P4Q-13-1-0010, program manager, John Paschkewitz). In addition, Q.A. and W.A.G. also received support from the Army Research Laboratory (W911NF-12-2-0022), and the National Science Foundation (DMR-1436985).
Funders:
Funding AgencyGrant Number
National Basic Research Program of China2013CB632505
111 Project of ChinaB07040
Department of Energy (DOE)EDCBEE
Department of Energy (DOE)DE-AC02-05CH11231
National Natural Science Foundation of China11302156
China Postdoctoral Science Foundation408-32200031
Defense Advanced Research Projects Agency (DARPA)W31P4Q-13-1-0010
Army Research LaboratoryW911NF-12-2-0022
NSFDMR-1436985
Subject Keywords:Skutterudite CoSb3; Molecular dynamics; Brittleness; Shear deformation
DOI:10.1016/j.actamat.2015.11.021
Record Number:CaltechAUTHORS:20160128-143503212
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20160128-143503212
Official Citation:Guodong Li, Qi An, William A. Goddard III, Riley Hanus, Pengcheng Zhai, Qingjie Zhang, G. Jeffrey Snyder, Atomistic explanation of brittle failure of thermoelectric skutterudite CoSb3, Acta Materialia, Volume 103, 15 January 2016, Pages 775-780, ISSN 1359-6454, http://dx.doi.org/10.1016/j.actamat.2015.11.021. (http://www.sciencedirect.com/science/article/pii/S1359645415300720)
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:64060
Collection:CaltechAUTHORS
Deposited By: Tony Diaz
Deposited On:28 Jan 2016 22:53
Last Modified:10 Nov 2021 23:25

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